CID 138374194

Antibiotic k 41, monosodium salt

Structural Information

Molecular Formula
C48H82O18
SMILES
C[C@@H]1[C@H](O[C@]([C@@H]([C@H]1O[C@H]2CC[C@@H]([C@H](O2)C)OC)C)(C)O)[C@H]3CC[C@@H](O3)[C@@H]4CC[C@@H](O4)[C@@]5([C@@H]([C@H](C6(O5)C([C@@H](C[C@H](O6)C[C@H]7[C@]([C@H]([C@@H]([C@](O7)([C@H](C(=O)O)O)O)C)OC)(C)OC)OC)C)C)OC)C
InChI
InChI=1S/C48H82O18/c1-23-38(62-37-20-18-30(54-10)28(6)59-37)25(3)46(9,52)65-39(23)33-16-15-31(60-33)32-17-19-35(61-32)45(8)42(57-13)27(5)48(66-45)24(2)34(55-11)21-29(63-48)22-36-44(7,58-14)41(56-12)26(4)47(53,64-36)40(49)43(50)51/h23-42,49,52-53H,15-22H2,1-14H3,(H,50,51)/t23-,24?,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,44-,45+,46-,47-,48?/m0/s1
InChIKey
QFHLVPYVNFSTBE-FYSYKGFRSA-N
Compound name
(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S,4S,5R,6S)-6-hydroxy-4-[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.5501 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.557376 279.1
[M+Na]+ 969.539318 279.0
[M-H]- 945.542824 281.1
[M+NH4]+ 964.583923 281.0
[M+K]+ 985.513258 282.0
[M+H-H2O]+ 929.547360 279.3
[M+HCOO]- 991.548301 281.9
[M+CH3COO]- 1005.563951 284.7
[M+Na-2H]- 967.524766 303.6
[M]+ 946.54955142 284.1
[M]- 946.55064858 284.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.